(3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one

C32H40O6Si — CID 134831710

IUPAC(3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one
SMILESCOCOC[C@@H]1[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H40O6Si/c1-32(2,3)39(26-16-10-6-11-17-26,27-18-12-7-13-19-27)37-21-20-29-28(23-35-24-34-4)30(31(33)38-29)36-22-25-14-8-5-9-15-25/h5-19,28-30H,20-24H2,1-4H3/t28-,29+,30-/m1/s1
InChIKeyKCCJBRWYZGFQKA-DYIKCSJPSA-N
MW548.75 g/mol
LogP4.70
Rot. Bonds13

About (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one

(3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one (PubChem CID 134831710) has the molecular formula C32H40O6Si and a molecular weight of 548.75 g/mol. Its IUPAC name is (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one
PubChem CID134831710
Molecular FormulaC32H40O6Si
Molecular Weight548.75 g/mol
Exact Mass548.26
IUPAC Name(3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one
SMILESCOCOC[C@@H]1[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H40O6Si/c1-32(2,3)39(26-16-10-6-11-17-26,27-18-12-7-13-19-27)37-21-20-29-28(23-35-24-34-4)30(31(33)38-29)36-22-25-14-8-5-9-15-25/h5-19,28-30H,20-24H2,1-4H3/t28-,29+,30-/m1/s1
InChIKeyKCCJBRWYZGFQKA-DYIKCSJPSA-N
XLogP4.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.75
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one?
The IUPAC name of (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one (CID 134831710) is (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one?
The canonical SMILES for (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one is COCOC[C@@H]1[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one?
The InChIKey is KCCJBRWYZGFQKA-DYIKCSJPSA-N. The full InChI is InChI=1S/C32H40O6Si/c1-32(2,3)39(26-16-10-6-11-17-26,27-18-12-7-13-19-27)37-21-20-29-28(23-35-24-34-4)30(31(33)38-29)36-22-25-14-8-5-9-15-25/h5-19,28-30H,20-24H2,1-4H3/t28-,29+,30-/m1/s1.
What are the key properties of (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one?
(3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one has a molecular weight of 548.75 g/mol, XLogP of 4.70, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(methoxymethoxymethyl)-3-phenylmethoxyoxolan-2-one is sourced from PubChem (CID 134831710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).